As a new member of carbon allotropes, graphdiyne (GDY) has the characteristics of being
one-atom-thick with two-dimensional layers comprising sp and sp2 hybridized carbon …

Dye-sensitized solar cells (DSCs) are celebrating their 30th birthday and they are attracting
a wealth of research efforts aimed at unleashing their full potential. In recent years, DSCs …

We review the GPAW open-source Python package for electronic structure calculations.
GPAW is based on the projector-augmented wave method and can solve the self-consistent …

Moiré patterns of transition metal dichalcogenide heterobilayers have proved to be an ideal
platform on which to host unusual correlated electronic phases, emerging magnetism and …

Implementing nonlinear optical components in nanoscale photonic devices is challenged by
phase-matching conditions requiring thicknesses in the order of hundreds of wavelengths …

The WIEN2k program is based on the augmented plane wave plus local orbitals (APW+ lo)
method to solve the Kohn–Sham equations of density functional theory. The APW+ lo …

EPW is an open-source software for ab initio calculations of electron–phonon interactions
and related materials properties. The code combines density functional perturbation theory …

MXenes, generally referring to two-dimensional (2D) transition-metal carbides, nitrides, and
carbonitrides, have received tremendous attention since the first report in 2011. Extensive …

The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …

When monolayers of two-dimensional (2D) materials are stacked into van der Waals
structures, interlayer electronic coupling can introduce entirely new properties, as …